Structure Database (LMSD)

Common Name
Flemiwallichin D
Systematic Name
Synonyms
LM ID
LMPK12120001
Status
Active
Exact Mass
Calculate m/z
406.178025
Formula
C25H26O5
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
CPEVXYSYBVNBGN-RMKNXTFCSA-N
InChi (Click to copy)
InChI=1S/C25H26O5/c1-16(2)5-4-13-25(3)14-12-20-23(30-25)11-8-19(24(20)29)22(28)9-6-17-15-18(26)7-10-21(17)27/h5-12,14-15,26-27,29H,4,13H2,1-3H3/b9-6+
SMILES (Click to copy)
C1=C(O)C=CC(O)=C1/C=C/C(=O)C1C(O)=C2C=CC(CC/C=C(/C)\C)(OC2=CC=1)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

CHEBI ID
186460
METABOLOMICS ID
FL1C18NP0001
PubChem CID
42607513

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 399.73
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.90
Molar Refractivity 118.49

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Updated at
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